Quantitative structure-property relationship of distribution coefficients of organic compounds

The n-octanol/buffer solution distribution coefficient (or n-octanol/water partition coefficient) is of critical importance for measuring lipophilicity of drug candidates. After 4885 molecular descriptor generation, 15 molecular descriptors were selected to develop quantitative structure-property relationship (QSPR) models for distribution coefficients at pH 7.4 (log D _7.4) of a large data set consisting of 1043 organic compounds, which was divided into a training set (600 compounds) and a test set (443 compounds). Support vector machine (SVM) based on genetic algorithm was used to develop a model for log D _7.4 that has coefficient of determination r ² of 0.919 for the training set and 0.893 for the test set. The results suggest that the SVM model is accurate in predicting log D _7.4.